data_3AW
#

_chem_comp.id                                   3AW
_chem_comp.name                                 "6-METHYL-1,3,5-TRIAZINE-2,4-DIAMINE"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C4 H7 N5"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ACETOGUANAMINE
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2009-11-13
_chem_comp.pdbx_modified_date                   2020-06-17
_chem_comp.pdbx_ambiguous_flag                  N
_chem_comp.pdbx_release_status                  REL
_chem_comp.pdbx_replaced_by                     ?
_chem_comp.pdbx_replaces                        ?
_chem_comp.formula_weight                       125.132
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    3AW
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       Corina
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       2WY9
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 EBI
#   #
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.alt_atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.charge
_chem_comp_atom.pdbx_align
_chem_comp_atom.pdbx_aromatic_flag
_chem_comp_atom.pdbx_leaving_atom_flag
_chem_comp_atom.pdbx_stereo_config
_chem_comp_atom.model_Cartn_x
_chem_comp_atom.model_Cartn_y
_chem_comp_atom.model_Cartn_z
_chem_comp_atom.pdbx_model_Cartn_x_ideal
_chem_comp_atom.pdbx_model_Cartn_y_ideal
_chem_comp_atom.pdbx_model_Cartn_z_ideal
_chem_comp_atom.pdbx_component_atom_id
_chem_comp_atom.pdbx_component_comp_id
_chem_comp_atom.pdbx_ordinal
3AW  N1    N1    N  0  1  Y  N  N  11.581   2.057  13.597   0.672  -1.145   0.000  N1    3AW   1  
3AW  C6    C6    C  0  1  Y  N  N  11.171   0.788  13.461   1.331  -0.000   0.000  C6    3AW   2  
3AW  C5    C5    C  0  1  N  N  N  10.673   0.001  14.660   2.838  -0.000  -0.000  C5    3AW   3  
3AW  NAA   NAA   N  0  1  Y  N  N  11.189   0.201  12.262   0.672   1.145   0.000  NAA   3AW   4  
3AW  C2    C2    C  0  1  Y  N  N  12.018   2.740  12.527  -0.660  -1.150   0.000  C2    3AW   5  
3AW  CAI   CAI   C  0  1  Y  N  N  11.630   0.870  11.187  -0.660   1.150   0.000  CAI   3AW   6  
3AW  NAH   NAH   N  0  1  Y  N  N  12.040   2.148  11.317  -1.326   0.000   0.000  NAH   3AW   7  
3AW  NAI   NAI   N  0  1  N  N  N  11.632   0.251  10.009  -1.347   2.346  -0.000  NAI   3AW   8  
3AW  N3    N3    N  0  1  N  N  N  12.425   4.000  12.683  -1.347  -2.346  -0.000  N3    3AW   9  
3AW  H51C  H51C  H  0  0  N  N  N  10.553  -1.056  14.381   3.201   0.000  -1.028  H51C  3AW  10  
3AW  H52C  H52C  H  0  0  N  N  N  11.401   0.083  15.480   3.201   0.890   0.514  H52C  3AW  11  
3AW  H53C  H53C  H  0  0  N  N  N   9.704   0.406  14.987   3.201  -0.890   0.513  H53C  3AW  12  
3AW  H31N  H31N  H  0  0  N  N  N  12.527   4.200  13.658  -0.860  -3.185  -0.001  H31N  3AW  13  
3AW  H32N  H32N  H  0  0  N  N  N  13.304   4.125  12.223  -2.317  -2.348  -0.000  H32N  3AW  14  
3AW  HAI1  HAI1  H  0  0  N  N  N  11.633   0.930   9.275  -0.860   3.185  -0.001  HAI1  3AW  15  
3AW  HAI2  HAI2  H  0  0  N  N  N  12.449  -0.321   9.934  -2.317   2.349  -0.000  HAI2  3AW  16  
#   #
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.value_order
_chem_comp_bond.pdbx_aromatic_flag
_chem_comp_bond.pdbx_stereo_config
_chem_comp_bond.pdbx_ordinal
3AW  NAA  C6    DOUB  Y  N   1  
3AW  NAA  CAI   SING  Y  N   2  
3AW  C6   C5    SING  N  N   3  
3AW  C6   N1    SING  Y  N   4  
3AW  N1   C2    DOUB  Y  N   5  
3AW  C2   NAH   SING  Y  N   6  
3AW  C2   N3    SING  N  N   7  
3AW  NAH  CAI   DOUB  Y  N   8  
3AW  NAI  CAI   SING  N  N   9  
3AW  C5   H51C  SING  N  N  10  
3AW  C5   H52C  SING  N  N  11  
3AW  C5   H53C  SING  N  N  12  
3AW  N3   H31N  SING  N  N  13  
3AW  N3   H32N  SING  N  N  14  
3AW  NAI  HAI1  SING  N  N  15  
3AW  NAI  HAI2  SING  N  N  16  
#   #
loop_
_pdbx_chem_comp_descriptor.comp_id
_pdbx_chem_comp_descriptor.type
_pdbx_chem_comp_descriptor.program
_pdbx_chem_comp_descriptor.program_version
_pdbx_chem_comp_descriptor.descriptor
3AW  SMILES            ACDLabs               10.04  "n1c(nc(nc1C)N)N"  
3AW  SMILES_CANONICAL  CACTVS                3.352  "Cc1nc(N)nc(N)n1"  
3AW  SMILES            CACTVS                3.352  "Cc1nc(N)nc(N)n1"  
3AW  SMILES_CANONICAL  "OpenEye OEToolkits"  1.6.1  "Cc1nc(nc(n1)N)N"  
3AW  SMILES            "OpenEye OEToolkits"  1.6.1  "Cc1nc(nc(n1)N)N"  
3AW  InChI             InChI                 1.03   "InChI=1S/C4H7N5/c1-2-7-3(5)9-4(6)8-2/h1H3,(H4,5,6,7,8,9)"  
3AW  InChIKey          InChI                 1.03   NJYZCEFQAIUHSD-UHFFFAOYSA-N  
#   #
loop_
_pdbx_chem_comp_identifier.comp_id
_pdbx_chem_comp_identifier.type
_pdbx_chem_comp_identifier.program
_pdbx_chem_comp_identifier.program_version
_pdbx_chem_comp_identifier.identifier
3AW  "SYSTEMATIC NAME"  ACDLabs               10.04  "6-methyl-1,3,5-triazine-2,4-diamine"  
3AW  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.6.1  "6-methyl-1,3,5-triazine-2,4-diamine"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
3AW  "Create component"      2009-11-13  EBI   
3AW  "Modify aromatic_flag"  2011-06-04  RCSB  
3AW  "Modify descriptor"     2011-06-04  RCSB  
3AW  "Modify synonyms"       2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     3AW
_pdbx_chem_comp_synonyms.name        ACETOGUANAMINE
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
